ChemSpider 2D Image | 2-[(E)-(4-Cyanobenzylidene)amino]benzamide | C15H11N3O

2-[(E)-(4-Cyanobenzylidene)amino]benzamide

  • Molecular FormulaC15H11N3O
  • Average mass249.267 Da
  • Monoisotopic mass249.090210 Da
  • ChemSpider ID695237
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(E)-(4-Cyanbenzyliden)amino]benzamid [German] [ACD/IUPAC Name]
2-[(E)-(4-Cyanobenzylidene)amino]benzamide [ACD/IUPAC Name]
2-[(E)-(4-Cyanobenzylidène)amino]benzamide [French] [ACD/IUPAC Name]
2-{[(E)-(4-Cyanophenyl)methylene]amino}benzamide
Benzamide, 2-[[(1E)-(4-cyanophenyl)methylene]amino]- [ACD/Index Name]
(E)-2-((4-cyanobenzylidene)amino)benzamide
2-[(1E)-2-(4-cyanophenyl)-1-azavinyl]benzamide
2-[(4-cyanobenzylidene)amino]benzamide
2-[(4-Cyano-benzylidene)-amino]-benzamide
2-[(E)-[(4-CYANOPHENYL)METHYLIDENE]AMINO]BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11450165 [DBID]
ZINC00298229 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 508.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 261.0±25.9 °C
Index of Refraction: 1.616
Molar Refractivity: 74.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.26
ACD/KOC (pH 5.5): 256.23
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.27
ACD/KOC (pH 7.4): 256.25
Polar Surface Area: 79 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 212.6±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-009  (Modified Grain method)
    Subcooled liquid VP: 3.24E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  687.9
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.07 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.684E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -10.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1460
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2248
   Biowin6 (MITI Non-Linear Model):   0.0889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4621
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.32E-005 Pa (3.24E-007 mm Hg)
  Log Koa (Koawin est  ): 12.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0694 
       Octanol/air (Koa) model:  0.474 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.715 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8757 E-12 cm3/molecule-sec
      Half-Life =     1.820 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3930
      Log Koc:  3.594 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.450 (BCF = 2.818)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.364E+009  hours   (9.851E+007 days)
    Half-Life from Model Lake : 2.579E+010  hours   (1.075E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.03e-005       43.7         1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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